12XXZ_8XQ_A_3001
2  RCSB PDB12061707313D
3Coordinates from PDB:2XXZ:A:3001 Model:1 without hydrogens
4 14 15  0  0  0  0            999 V2000
5   48.1870   44.4990    6.3330   O 0  0  0  0  0  0  0  0  0  0  0  0
6   49.0630   45.7610    4.7360   O 0  0  0  0  0  0  0  0  0  0  0  0
7   43.7160   44.4370    1.7110   O 0  0  0  0  0  0  0  0  0  0  0  0
8   43.9940   45.0160    6.7060   C 0  0  0  0  0  0  0  0  0  0  0  0
9   42.9890   44.8470    5.7710   C 0  0  0  0  0  0  0  0  0  0  0  0
10   46.0310   44.5800    2.1230   C 0  0  0  0  0  0  0  0  0  0  0  0
11   47.1100   44.7370    3.0140   C 0  0  0  0  0  0  0  0  0  0  0  0
12   45.3090   45.0380    6.2360   C 0  0  0  0  0  0  0  0  0  0  0  0
13   43.2540   44.7080    4.4790   N 0  0  0  0  0  0  0  0  0  0  0  0
14   48.1520   45.0460    5.2130   C 0  0  0  0  0  0  0  0  0  0  0  0
15   44.7250   44.5750    2.6150   C 0  0  0  0  0  0  0  0  0  0  0  0
16   46.8990   44.8850    4.3570   C 0  0  0  0  0  0  0  0  0  0  0  0
17   45.5780   44.8800    4.8780   C 0  0  0  0  0  0  0  0  0  0  0  0
18   44.4970   44.7340    3.9950   C 0  0  0  0  0  0  0  0  0  0  0  0
19  1 10  1  0  0  0  0
20  2 10  2  0  0  0  0
21  3 11  1  0  0  0  0
22  4  5  2  0  0  0  0
23  4  8  1  0  0  0  0
24  5  9  1  0  0  0  0
25  6  7  1  0  0  0  0
26  6 11  2  0  0  0  0
27  7 12  2  0  0  0  0
28  8 13  2  0  0  0  0
29  9 14  2  0  0  0  0
30 10 12  1  0  0  0  0
31 11 14  1  0  0  0  0
32 12 13  1  0  0  0  0
33 13 14  1  0  0  0  0
34A    1
35OAA
36A    2
37OAB
38A    3
39OAC
40A    4
41CAD
42A    5
43CAE
44A    6
45CAF
46A    7
47CAG
48A    8
49CAH
50A    9
51NAI
52A   10
53CAJ
54A   11
55CAK
56A   12
57CAL
58A   13
59CAM
60A   14
61CAN
62M  END
63>  <InstanceId>
642XXZ_8XQ_A_3001
65
66>  <ChemCompId>
678XQ
68
69>  <PdbId>
702XXZ
71
72>  <ChainId>
73A
74
75>  <ResidueNumber>
763001
77
78>  <InsertionCode>
79
80
81>  <Model>
821
83
84>  <AltIds>
85
86
87>  <MissingHeavyAtoms>
880
89
90>  <ObservedFormula>
91C10 N O3
92
93>  <Name>
948-hydroxyquinoline-5-carboxylic acid
95
96>  <SystematicName>
978-hydroxyquinoline-5-carboxylic acid
98
99>  <Synonyms>
100
101
102>  <Type>
103NON-POLYMER
104
105>  <Formula>
106C10 H7 N O3
107
108>  <MolecularWeight>
109189.167
110
111>  <ModifiedDate>
1122011-06-04
113
114>  <Parent>
115
116
117>  <OneLetterCode>
118
119
120>  <SubcomponentList>
121
122
123>  <AmbiguousFlag>
124N
125
126>  <InChI>
127InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)
128
129>  <InChIKey>
130JGRPKOGHYBAVMW-UHFFFAOYSA-N
131
132>  <SMILES>
133c1cc2c(ccc(c2nc1)O)C(=O)O
134
135$$$$
136